2-[5-(4-chlorophenyl)sulfanyl-2-cyanophenyl]acetic acid

C15H10ClNO2S — CID 91876764

IUPAC2-[5-(4-chlorophenyl)sulfanyl-2-cyanophenyl]acetic acid
SMILESN#Cc1ccc(Sc2ccc(Cl)cc2)cc1CC(=O)O
InChIInChI=1S/C15H10ClNO2S/c16-12-2-5-13(6-3-12)20-14-4-1-10(9-17)11(7-14)8-15(18)19/h1-7H,8H2,(H,18,19)
InChIKeyYTAFFABBDSQXDR-UHFFFAOYSA-N
MW303.77 g/mol
LogP3.99
Rot. Bonds4

About 2-[5-(4-chlorophenyl)sulfanyl-2-cyanophenyl]acetic acid

2-[5-(4-chlorophenyl)sulfanyl-2-cyanophenyl]acetic acid (PubChem CID 91876764) has the molecular formula C15H10ClNO2S and a molecular weight of 303.77 g/mol. Its IUPAC name is 2-[5-(4-chlorophenyl)sulfanyl-2-cyanophenyl]acetic acid.

Molecular Properties

Compound Name2-[5-(4-chlorophenyl)sulfanyl-2-cyanophenyl]acetic acid
PubChem CID91876764
Molecular FormulaC15H10ClNO2S
Molecular Weight303.77 g/mol
Exact Mass303.01
IUPAC Name2-[5-(4-chlorophenyl)sulfanyl-2-cyanophenyl]acetic acid
SMILESN#Cc1ccc(Sc2ccc(Cl)cc2)cc1CC(=O)O
InChIInChI=1S/C15H10ClNO2S/c16-12-2-5-13(6-3-12)20-14-4-1-10(9-17)11(7-14)8-15(18)19/h1-7H,8H2,(H,18,19)
InChIKeyYTAFFABBDSQXDR-UHFFFAOYSA-N
XLogP3.99
TPSA61.09 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.77
LogP ≤ 53.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-[5-(4-chlorophenyl)sulfanyl-2-cyanophenyl]acetic acid?
The IUPAC name of 2-[5-(4-chlorophenyl)sulfanyl-2-cyanophenyl]acetic acid (CID 91876764) is 2-[5-(4-chlorophenyl)sulfanyl-2-cyanophenyl]acetic acid.
What is the SMILES notation for 2-[5-(4-chlorophenyl)sulfanyl-2-cyanophenyl]acetic acid?
The canonical SMILES for 2-[5-(4-chlorophenyl)sulfanyl-2-cyanophenyl]acetic acid is N#Cc1ccc(Sc2ccc(Cl)cc2)cc1CC(=O)O.
What is the InChIKey of 2-[5-(4-chlorophenyl)sulfanyl-2-cyanophenyl]acetic acid?
The InChIKey is YTAFFABBDSQXDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H10ClNO2S/c16-12-2-5-13(6-3-12)20-14-4-1-10(9-17)11(7-14)8-15(18)19/h1-7H,8H2,(H,18,19).
What are the key properties of 2-[5-(4-chlorophenyl)sulfanyl-2-cyanophenyl]acetic acid?
2-[5-(4-chlorophenyl)sulfanyl-2-cyanophenyl]acetic acid has a molecular weight of 303.77 g/mol, XLogP of 3.99, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-(4-chlorophenyl)sulfanyl-2-cyanophenyl]acetic acid is sourced from PubChem (CID 91876764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).